(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C29H25N3O6 — CID 26883923

About (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 26883923) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 26883923
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21
• InChI: InChI=1S/C29H25N3O6/c1-15-3-2-4-19-25(15)30-28(36)29(19)24-23(20(31-29)11-16-5-8-18(33)9-6-16)26(34)32(27(24)35)13-17-7-10-21-22(12-17)38-14-37-21/h2-10,12,20,23-24,31,33H,11,13-14H2,1H3,(H,30,36)/t20-,23-,24+,29-/m1/s1
• InChIKey: UBEYPJWMLZAJLZ-ZFASCNIYSA-N
• XLogP: 2.59
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 26883923) is (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is Cc1cccc2c1NC(=O)[C@@]21N[C@H](Cc2ccc(O)cc2)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21.

What is the InChIKey of (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is UBEYPJWMLZAJLZ-ZFASCNIYSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-15-3-2-4-19-25(15)30-28(36)29(19)24-23(20(31-29)11-16-5-8-18(33)9-6-16)26(34)32(27(24)35)13-17-7-10-21-22(12-17)38-14-37-21/h2-10,12,20,23-24,31,33H,11,13-14H2,1H3,(H,30,36)/t20-,23-,24+,29-/m1/s1.

What are the key properties of (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 511.53 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-1-[(4-hydroxyphenyl)methyl]-7'-methylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 26883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).